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PUBCHEM-ZINC06565499

 MMsINC code: MMs03800402
Type: Neutral
Formula: C16H11N3OS
SMILES:   s1ccc(C)c1\C=C(\C#N)/c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C16H11N3OS/c1-10-6-7-21-14(10)8-11(9-17)15-18-13-5-3-2-4-12(13)16(20)19-15/h2-8H,1H3,(H,18,19,20)/b11-8-

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Potential Energy
Epot(MMFF94)=78.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.35 g/mol  logS: -4.51693  SlogP: 3.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168634  Sterimol/B1: 4.02924  Sterimol/B2: 4.41855  Sterimol/B3: 4.99096
  Sterimol/B4: 7.06107  Sterimol/L: 13.7941 
 
 Surface and Volume Properties
  Accessible surface: 506.287  Positive charged surface: 253.722  Negative charged surface: 249.502  Volume: 267.125
  Hydrophobic surface: 353.147  Hydrophilic surface: 153.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.